4-hydroxy-N,2-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 386400
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(C(=O)N(Cc2c(CN3CCCC3)cccc2)C)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C19H24N4O2/c1-14-20-11-17(18(24)21-14)19(25)22(2)12-15-7-3-4-8-16(15)13-23-9-5-6-10-23/h3-4,7-8,11H,5-6,9-10,12-13H2,1-2H3,(H,20,21,24)
• InChIKey: AJFHYCOJHWHPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N,2-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N,2-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N,2-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0578165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44130704
• LogD (pH = 7.4): 1.2061286
• Log P: 2.8333888
• Molar Refractivity: 99.2092 cm^3
• Polarizability: 37.02515 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.57
• LOG S: -2.17
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5